Articles in 2020

Promising treatments for neurogenerative disorders may involve targeting kinetic intermediates, including α-synuclein oligomers. Here a kinetic method for quantifying oligomer populations is used to screen small molecule inhibitors of oligomerisation and gain mechanistic insight into their modes of action.

Owing to their electron-withdrawing nature, nitro-groups are desirable in the design of electron-deficient light-sensitizing aromatic π-conjugated molecules, but most nitro-aromatics are not fluorescent. Here, the authors show how balanced donor-acceptor coupling ensures fast radiative deactivation and slow intersystem crossing in bis-nitrotetraphenylpyrrolopyrroles.

Macrocycles have been widely studied for their structure-specific and highly selective recognition properties. Here the authors review the design, synthesis and applications of photo-, pH- and redox-responsive macrocycles.

Calculating the thermodynamic properties of biochemical systems typically requires resource intensive, multi-step molecular simulations. Here, two deep neural network machine learning methods generate the thermodynamic state of dynamic water molecules in a protein environment solely from information on the static protein structure.

Flexible metal–organic frameworks that undergo structural transformations upon gas sorption show great promise for applications in gas storage and separation, but accurately describing their stepped isotherms and hysteresis remains a challenge. Here, the authors introduce an empirical model to describe hysteretic MOF sorption isotherms and determine their temperature dependence, which is asymptotic at low temperatures.

Statistical models applied to spectroscopic data offer a promising alternative to lab-based assays for forensic analysis. Here human blood is distinguished from that of 11 animal species using attenuated total reflection Fourier transform-infrared spectroscopic data.

Solvents play a central role in catalytic reactions, but predicting specific solvation effects in heterogeneous systems remains a challenge. Here, a hybrid quantum mechanical/molecular mechanical method is used to elucidate solvation effects on O–H and C–H bond cleavage in ethylene glycol over the (111) facet of six transition metals.

Sequence-defined molecules are promising for data storage applications, but synthesizing long sequences is typically required to achieve a high data storage capacity. Here the authors synthesize a library of different sequence-defined tetramers and hexamers and demonstrate that mixtures of these short sequence-defined oligomers can store up to 64.5 bit.

Dynamic nuclear polarization coupled with ¹⁵N magnetic resonance imaging can afford quantitative imaging of biologically important metal ions. Here the authors prepare ¹⁵N-enriched, d₆-deuterated tris(2-pyridylmethyl)amine as an MRI sensor for freely available Zn²⁺.

Quick and accurate measurements of specific metabolites are critical to diagnose certain pathological conditions, but quantification methods for relatively low molecular-weight metabolites are limited. Here, the water-soluble pillar[6]arene is used to specifically and quantitatively detect 1-methylnicotinamide in crude urinary samples.

Molecular knots are evolving from academic curiosities to a practically useful class of mechanically interlocked molecules, capable of performing unique tasks at the nanoscale. In this comment, the author discusses the properties of molecular knots, and highlights future challenges for chemical topology.

L-amino acid oxidases can convert racemic amino acids to D-isomers, but stable and structure-determined oxidases are scarce. Here, the authors report the structures, stabilities, and activities of two ancestral L-amino acid oxidases.

High- and ultra-performance liquid chromatography are valuable tools for the identification of components in complex mixtures, but these instruments lack sample stirring capabilities. Here the authors design an automated device that enables continuous stirring of samples inside an ultra-performance liquid chromatography system, and can be reproduced and modified using 3D printing technology.

High-order cycloaddition reactions are useful for the construction of polycycles in a single step, but versions that induce asymmetry are limited. Here the authors report the construction of asymmetric polycycles via N-heterocyclic carbene-catalyzed hetero-[10 + 2] cycloaddition of indole-2-carbaldehydes with trifluoromethyl ketone derivatives.

The chemistry of carbon monoxide (CO) as a ligand has evolved significantly and transition-metal carbonyl complexes have been widely used as catalysts in many important catalytic processes. Here the authors comment on the recent progress of main-group element carbonyl complexes along with their future prospects.

Molecular spin processors are promising for quantum computing, but for universal applicability the available computational space needs to be expanded beyond three qubits while retaining the ability to perform universal quantum operations. Here, the authors report dissymetric molecular Gadolinium(III) dimers acting as 6-qubit quantum processors.

Chemical reactors that can maintain a non-equilibrium state allow for the study of chemical reactions at out-of-equilibrium conditions. Here the authors design a hydrogel with flow-through channels as a simple reactor that possesses a spatiotemporal non-equilibrium system.

Photochemical and electrochemical approaches to protein and peptide modification offer a valuable complement to the use of stoichiometric reagents. Here recent developments in bioconjugation methodology relying on single electron transfer are described.

Non-alcoholic steatohepatitis demands multiple modes of action for robust therapeutic efficacy. Here the authors design and optimize a triple modulator of farnesoid X receptor and peroxisome proliferator-activated receptors α and δ that counteracts hepatic inflammation and reverses hepatic fibrosis in mice.